N-(2-hydroxyethyl)-3-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]benzenesulfonamide

C22H17F3N2O6S — CID 139467412

IUPACN-(2-hydroxyethyl)-3-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]benzenesulfonamide
SMILESO=C1Nc2cc(OC(F)(F)F)ccc2Oc2ccc(-c3cccc(S(=O)(=O)NCCO)c3)cc21
InChIInChI=1S/C22H17F3N2O6S/c23-22(24,25)33-15-5-7-20-18(12-15)27-21(29)17-11-14(4-6-19(17)32-20)13-2-1-3-16(10-13)34(30,31)26-8-9-28/h1-7,10-12,26,28H,8-9H2,(H,27,29)
InChIKeyOZJLXRDUICUHCV-UHFFFAOYSA-N
MW494.45 g/mol
LogP3.88
Rot. Bonds6

About N-(2-hydroxyethyl)-3-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]benzenesulfonamide

N-(2-hydroxyethyl)-3-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]benzenesulfonamide (PubChem CID 139467412) has the molecular formula C22H17F3N2O6S and a molecular weight of 494.45 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-3-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-3-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]benzenesulfonamide
PubChem CID139467412
Molecular FormulaC22H17F3N2O6S
Molecular Weight494.45 g/mol
Exact Mass494.08
IUPAC NameN-(2-hydroxyethyl)-3-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]benzenesulfonamide
SMILESO=C1Nc2cc(OC(F)(F)F)ccc2Oc2ccc(-c3cccc(S(=O)(=O)NCCO)c3)cc21
InChIInChI=1S/C22H17F3N2O6S/c23-22(24,25)33-15-5-7-20-18(12-15)27-21(29)17-11-14(4-6-19(17)32-20)13-2-1-3-16(10-13)34(30,31)26-8-9-28/h1-7,10-12,26,28H,8-9H2,(H,27,29)
InChIKeyOZJLXRDUICUHCV-UHFFFAOYSA-N
XLogP3.88
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.45
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-ethoxyphenoxy)-N-(3-sulfamoylphenyl)-5-
CID 90468047
US11649218, Example NCGC00373056
CID 139467264
US11649218, Example NCGC00373057
CID 139467551
US11649218, Example NCGC00356665
CID 139467712
US11649218, Example NCGC00356666
CID 139467935
US11649218, Example NCGC00411876
CID 139479001
N-(2,5-Dimethoxyphenyl)-2-fluoro-5-[(2-phenylethyl)sulfamoyl]benzamide
CID 4609696
US11649218, Example NCGC00384235
CID 139467413
US11649218, Example NCGC00356688
CID 139467566
US11649218, Example NCGC00356745
CID 139467971
US11649218, Example NCGC00388536
CID 139478582
US11649218, Example NCGC00371364
CID 139479202

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-3-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]benzenesulfonamide?
The IUPAC name of N-(2-hydroxyethyl)-3-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]benzenesulfonamide (CID 139467412) is N-(2-hydroxyethyl)-3-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]benzenesulfonamide.
What is the SMILES notation for N-(2-hydroxyethyl)-3-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]benzenesulfonamide?
The canonical SMILES for N-(2-hydroxyethyl)-3-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]benzenesulfonamide is O=C1Nc2cc(OC(F)(F)F)ccc2Oc2ccc(-c3cccc(S(=O)(=O)NCCO)c3)cc21.
What is the InChIKey of N-(2-hydroxyethyl)-3-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]benzenesulfonamide?
The InChIKey is OZJLXRDUICUHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O6S/c23-22(24,25)33-15-5-7-20-18(12-15)27-21(29)17-11-14(4-6-19(17)32-20)13-2-1-3-16(10-13)34(30,31)26-8-9-28/h1-7,10-12,26,28H,8-9H2,(H,27,29).
What are the key properties of N-(2-hydroxyethyl)-3-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]benzenesulfonamide?
N-(2-hydroxyethyl)-3-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]benzenesulfonamide has a molecular weight of 494.45 g/mol, XLogP of 3.88, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-3-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]benzenesulfonamide is sourced from PubChem (CID 139467412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).